GENERAL INFO

Title: 000072876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -488.360588354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0616 3.2329 1.0028 3.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8988 -67.1408 -75.1793 13.7331 4.3032 3.8145

JOB |

Energies

Energy Value Units
SCF Done: -488.360559418 Eh
Zero-point correction 0.118927 Eh
Thermal correction to Energy 0.128723 Eh
Thermal correction to Enthalpy 0.129667 Eh
Thermal correction to Gibbs Free Energy 0.082390 Eh
Sum of electronic and zero-point Energies -488.241633 Eh
Sum of electronic and thermal Energies -488.231837 Eh
Sum of electronic and thermal Enthalpies -488.230892 Eh
Sum of electronic and thermal Free Energies -488.278169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0700 -3.2119 0.0081 3.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6129 -58.3859 -76.6331 -10.7973 0.0135 -0.0102

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